[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride

C13H20ClNO2 — CID 171229400

IUPAC[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
SMILESCCCC[C@H](N)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-4-5-13(14)11-6-8-12(9-7-11)16-10(2)15;/h6-9,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyJZGQXOAHDHOVQX-ZOWNYOTGSA-N
MW257.76 g/mol
LogP3.22
Rot. Bonds5

About [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride

[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride (PubChem CID 171229400) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
PubChem CID171229400
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
SMILESCCCC[C@H](N)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-4-5-13(14)11-6-8-12(9-7-11)16-10(2)15;/h6-9,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyJZGQXOAHDHOVQX-ZOWNYOTGSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
(1S)-1-(4-trimethylsilyloxyphenyl)pentan-1-amine;hydrochloride
CID 171226877
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride (CID 171229400) is [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride is CCCC[C@H](N)c1ccc(OC(C)=O)cc1.Cl.
What is the InChIKey of [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride?
The InChIKey is JZGQXOAHDHOVQX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-3-4-5-13(14)11-6-8-12(9-7-11)16-10(2)15;/h6-9,13H,3-5,14H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride?
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).